3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid

C17H17NO6S2 — CID 123374623

IUPAC3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)ccc1N1S(=O)(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H17NO6S2/c1-17(2,3)12-10-11(16(19)20)8-9-13(12)18-25(21,22)14-6-4-5-7-15(14)26(18,23)24/h4-10H,1-3H3,(H,19,20)
InChIKeyRKUNAHPIWNVHTM-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.58
Rot. Bonds2

About 3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid

3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid (PubChem CID 123374623) has the molecular formula C17H17NO6S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid
PubChem CID123374623
Molecular FormulaC17H17NO6S2
Molecular Weight395.46 g/mol
Exact Mass395.05
IUPAC Name3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)ccc1N1S(=O)(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H17NO6S2/c1-17(2,3)12-10-11(16(19)20)8-9-13(12)18-25(21,22)14-6-4-5-7-15(14)26(18,23)24/h4-10H,1-3H3,(H,19,20)
InChIKeyRKUNAHPIWNVHTM-UHFFFAOYSA-N
XLogP2.58
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzamide
CID 58579580
4-tert-butylnaphthalene-2,6-dicarboxylic acid
CID 23139718
CID 101190839
CID 101190839
4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid
CID 67764766
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid
CID 151297864
3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
CID 83384782
2-(2-hydroxypropan-2-yl)terephthalic acid
CID 23192267
3-(2-tert-butylphenoxy)-4-methylbenzoic acid
CID 105405734
3-tert-butyl-4-phenylbenzamide
CID 18779086

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid?
The IUPAC name of 3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid (CID 123374623) is 3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid?
The canonical SMILES for 3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid is CC(C)(C)c1cc(C(=O)O)ccc1N1S(=O)(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid?
The InChIKey is RKUNAHPIWNVHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S2/c1-17(2,3)12-10-11(16(19)20)8-9-13(12)18-25(21,22)14-6-4-5-7-15(14)26(18,23)24/h4-10H,1-3H3,(H,19,20).
What are the key properties of 3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid?
3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)benzoic acid is sourced from PubChem (CID 123374623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).